Modern deposition techniques allow one to produce thin films with non-equilibrium distribution of atoms. Their structural characterization is an essential issue. The task is very difficult to complete from the experiment or theory alone, but a combination is often successful. The idea here is that in a disordered system chemically equivalent atoms have different electronic structure, and consequently different properties, depending on their local surrounding, that is local chemical composition, a proximity to point and/or extended defects, like vacancies, surfaces or interfaces, etc. These so-called local-environment effects can be used for the identification of the structure in a non-equilibrium system.
In close collaboration with experimental groups at Uppsala University, as well as theoretical groups at Los Alamos National Laboratories and at Kyoto University, you will carry out theoretical simulation of photoemission experiments by calculating the so-called core-level shifts (CLS) in Cu thin films buried in Ni. The aim is to show that changes in CLS between films of different quality are large enough to be detectable experimentally.